PubChemLite - Chembl385724 (C23H27N6O5P)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1CCCN1P(=O)(OC[C@@H]2C[C@@H](C=C2)N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5

InChI

InChI=1S/C23H27N6O5P/c1-32-23(30)19-8-5-11-29(19)35(31,34-18-6-3-2-4-7-18)33-13-16-9-10-17(12-16)28-15-27-20-21(24)25-14-26-22(20)28/h2-4,6-7,9-10,14-17,19H,5,8,11-13H2,1H3,(H2,24,25,26)/t16-,17+,19-,35?/m0/s1

InChIKey

YPQBUTPQINUCRA-WBUVQCSPSA-N

Compound name

methyl (2S)-1-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.18535	207.0
[M+Na]+	521.16729	210.0
[M-H]-	497.17079	214.2
[M+NH4]+	516.21189	211.9
[M+K]+	537.14123	208.2
[M+H-H2O]+	481.17533	193.6
[M+HCOO]-	543.17627	226.6
[M+CH3COO]-	557.19192	238.1
[M+Na-2H]-	519.15274	201.4
[M]+	498.17752	208.7
[M]-	498.17862	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18535

207.0

[M+Na]+

521.16729

210.0

[M-H]-

497.17079

214.2

[M+NH4]+

516.21189

211.9

[M+K]+

537.14123

208.2

[M+H-H2O]+

481.17533

193.6

[M+HCOO]-

543.17627

226.6

[M+CH3COO]-

557.19192

238.1

[M+Na-2H]-

519.15274

201.4

[M]+

498.17752

208.7

[M]-

498.17862

208.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl385724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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